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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2007-04-12 15:11:36 UTC

Update Date

2022-09-22 18:34:18 UTC

HMDB ID

HMDB0005830

Secondary Accession Numbers

HMDB05830

Metabolite Identification

Common Name

5a-Androstan-3b-ol

Description

5a-Androstan-3b-ol is a steroidal compound belonging to the group of odorous 16-androstenes, first isolated from boar testes and also found in humans. 5a-Androstan-3b-ol has pheromone-like properties in both animals and humans, but the molecular targets of its pheromonal activity are unknown. 5a-Androstan-3b-ol as a pheromone is well suited because of high volatility and lipophilicity. (PMID: 1419890 , 8142319 , 16415088 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0005830
     RDKit          3D
5a-Androstan-3b-ol
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.9717    0.2571   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.3308   -0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1919   -0.3317    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    1.0243    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    1.6965    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.5354    0.8384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7425    0.7416    0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0332    1.9333    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.9879   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    0.8011    0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4735    0.7779   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.3156    0.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3562   -0.5500   -0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -1.6071    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -1.5206    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.5084   -0.0653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6178   -0.9805   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -0.5596    0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7547   -1.6029   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -1.6881   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.3393   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.1337   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -0.2432   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -0.3178   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -1.1625    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    0.8290    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    1.6315    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    2.3212    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.3756    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -0.0600    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    0.8878   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    1.8651    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    2.8293    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    1.8960   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    2.8965   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    0.8749    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    0.8241   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    1.7539   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    0.0391    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988    0.2650   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -2.3348   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -2.1222    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -2.5125    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.1508    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.0732   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.0168   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.2840   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.8764    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -1.3105   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -2.5801   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -2.2969   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -2.1803    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
  6  2  1  0
 18  7  1  0
 20  2  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  1
  7 31  1  6
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  1
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  1
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END


  Mrv0541 02231220302D          

 24 27  0  0  1  0            999 V2000
   24.5528   -6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5528   -7.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2672   -7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9817   -7.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9817   -6.4568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2672   -6.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6962   -7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4107   -7.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4107   -6.4568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6962   -6.0443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.1251   -6.0443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1251   -5.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4107   -4.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6962   -5.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9097   -6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3947   -5.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9097   -4.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8382   -7.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2113   -4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6962   -6.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9817   -5.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4107   -5.6318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2113   -6.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0014   -8.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
  4 24  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0005830

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
DJTOLSNIKJIDFF-LOVVWNRFSA-N

> <FORMULA>
C19H32O

> <MOLECULAR_WEIGHT>
276.4568

> <EXACT_MASS>
276.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.534901820737886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10S,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.434567898

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413656

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
83.11569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-androstan-3β-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0005830
     RDKit          3D
5a-Androstan-3b-ol
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.9717    0.2571   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.3308   -0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1919   -0.3317    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    1.0243    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    1.6965    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.5354    0.8384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7425    0.7416    0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0332    1.9333    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.9879   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    0.8011    0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4735    0.7779   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.3156    0.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3562   -0.5500   -0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -1.6071    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -1.5206    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.5084   -0.0653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6178   -0.9805   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -0.5596    0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7547   -1.6029   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -1.6881   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.3393   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.1337   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -0.2432   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -0.3178   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -1.1625    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    0.8290    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    1.6315    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    2.3212    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.3756    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -0.0600    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    0.8878   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    1.8651    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    2.8293    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    1.8960   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    2.8965   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    0.8749    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    0.8241   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    1.7539   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    0.0391    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988    0.2650   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -2.3348   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -2.1222    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -2.5125    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.1508    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.0732   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.0168   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.2840   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.8764    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -1.3105   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -2.5801   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -2.2969   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -2.1803    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
  6  2  1  0
 18  7  1  0
 20  2  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  1
  7 31  1  6
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  1
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  1
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      45.832 -12.053   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.832 -13.593   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      47.165 -14.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      48.499 -13.593   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.499 -12.053   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      47.165 -11.283   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      49.833 -14.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.167 -13.593   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.167 -12.053   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.833 -11.283   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.500 -11.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.500  -9.743   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      51.167  -8.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.833  -9.743   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      53.965 -11.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      54.870 -10.513   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      53.965  -9.267   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      44.498 -14.363   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      52.661  -8.211   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      49.833 -12.823   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      48.499 -10.513   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      51.167 -10.513   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      52.661 -12.814   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      48.536 -15.169   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   24                                             
CONECT    5    4    6   10   21                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   22                                             
CONECT   10    9    5   14   20                                             
CONECT   11    9   12   15   23                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20   10                                                            
CONECT   21    5                                                            
CONECT   22    9                                                            
CONECT   23   11                                                            
CONECT   24    4                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0005830
HETATM    1  C1  UNL     1       2.972   0.257  -1.482  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.886  -0.331  -0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.192  -0.332   0.618  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.265   1.024   1.326  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.916   1.697   1.052  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.045   0.535   0.838  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.742   0.742   0.188  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.033   1.933   0.673  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.289   1.988  -0.212  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.107   0.801   0.179  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.473   0.778  -0.437  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.313  -0.316   0.104  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.356  -0.550  -0.823  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.638  -1.607   0.355  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.212  -1.521   0.784  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.428  -0.508  -0.065  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.618  -0.981  -1.511  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.008  -0.560   0.337  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.755  -1.603  -0.445  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.197  -1.688  -0.094  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.776   1.339  -1.533  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.042   0.134  -1.821  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.299  -0.243  -2.203  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.005  -0.318  -0.154  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.306  -1.163   1.336  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.283   0.829   2.426  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.105   1.632   0.979  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.616   2.321   1.936  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.013   2.376   0.208  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.996  -0.060   1.787  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.885   0.888  -0.920  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.327   1.865   1.729  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.573   2.829   0.468  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.936   1.896  -1.273  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.863   2.897  -0.027  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.268   0.875   1.295  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.431   0.824  -1.553  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.965   1.754  -0.145  1.00  0.00           H  
HETATM   39  H19 UNL     1      -4.850   0.039   1.032  1.00  0.00           H  
HETATM   40  H20 UNL     1      -5.899   0.265  -0.968  1.00  0.00           H  
HETATM   41  H21 UNL     1      -3.739  -2.335  -0.504  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.194  -2.122   1.195  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.764  -2.512   0.752  1.00  0.00           H  
HETATM   44  H24 UNL     1      -2.195  -1.151   1.844  1.00  0.00           H  
HETATM   45  H25 UNL     1      -2.707  -1.073  -1.730  1.00  0.00           H  
HETATM   46  H26 UNL     1      -1.217  -2.017  -1.577  1.00  0.00           H  
HETATM   47  H27 UNL     1      -1.191  -0.284  -2.231  1.00  0.00           H  
HETATM   48  H28 UNL     1       0.064  -0.876   1.418  1.00  0.00           H  
HETATM   49  H29 UNL     1       0.695  -1.311  -1.533  1.00  0.00           H  
HETATM   50  H30 UNL     1       0.288  -2.580  -0.266  1.00  0.00           H  
HETATM   51  H31 UNL     1       2.705  -2.297  -0.870  1.00  0.00           H  
HETATM   52  H32 UNL     1       2.398  -2.180   0.874  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    6   20
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30
CONECT    7    8   18   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   16   36
CONECT   11   12   37   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   18
CONECT   17   45   46   47
CONECT   18   19   48
CONECT   19   20   49   50
CONECT   20   51   52
END

HMDB0005830
     RDKit          3D
5a-Androstan-3b-ol
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.9717    0.2571   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.3308   -0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1919   -0.3317    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    1.0243    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    1.6965    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.5354    0.8384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7425    0.7416    0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0332    1.9333    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.9879   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    0.8011    0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4735    0.7779   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.3156    0.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3562   -0.5500   -0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -1.6071    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -1.5206    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.5084   -0.0653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6178   -0.9805   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -0.5596    0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7547   -1.6029   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -1.6881   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.3393   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.1337   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -0.2432   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -0.3178   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -1.1625    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    0.8290    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    1.6315    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    2.3212    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.3756    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -0.0600    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    0.8878   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    1.8651    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    2.8293    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    1.8960   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    2.8965   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    0.8749    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    0.8241   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    1.7539   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    0.0391    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988    0.2650   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -2.3348   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -2.1222    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -2.5125    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.1508    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.0732   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.0168   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.2840   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.8764    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -1.3105   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -2.5801   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -2.2969   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -2.1803    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
  6  2  1  0
 18  7  1  0
 20  2  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  1
  7 31  1  6
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  1
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  1
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Androstanol	MeSH
5 alpha-Androstan-3 beta-ol	MeSH
Androstan-3-ol	MeSH
(3.beta.,5.alpha.)-androstan-3-ol	HMDB
(3b)-Androstan-3-ol	HMDB
(3b,5a)-Androstan-3-ol	HMDB
(3beta)-Androstan-3-ol	HMDB
(3beta,5alpha)-Androstan-3-ol	HMDB
3.beta.-hydroxy-5.alpha.-androstane	HMDB
3b-Hydroxy-5a-androstane	HMDB
5.alpha.-androstan-3.beta.-ol	HMDB
5alpha-Androstan-3beta-ol	HMDB

Chemical Formula

C₁₉H₃₂O

Average Molecular Weight

276.4568

Monoisotopic Molecular Weight

276.245315646

IUPAC Name

(1S,2S,5S,7S,10S,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

Traditional Name

5α-androstan-3β-ol

CAS Registry Number

1224-92-6

SMILES

[H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1

InChI Key

DJTOLSNIKJIDFF-LOVVWNRFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C19 steroids (androgens) and derivatives (LMST02020095 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0005830)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0005830)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005830)

Source

Endogenous

Endogenous (HMDB: HMDB0005830)

Animal

Animal (HMDB: HMDB0005830)

Exogenous

Food

Food (HMDB: HMDB0005830)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0005830)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0005830)

Molecular messenger

Hormone (HMDB: HMDB0005830)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0005830)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00024 g/L	ALOGPS
logP	5.01	ALOGPS
logP	4.43	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	83.12 m³·mol⁻¹	ChemAxon
Polarizability	34.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.956	31661259
DarkChem	[M-H]-	160.624	31661259
DeepCCS	[M-2H]-	203.761	30932474
DeepCCS	[M+Na]+	179.247	30932474
AllCCS	[M+H]+	173.5	32859911
AllCCS	[M+H-H2O]+	170.4	32859911
AllCCS	[M+NH4]+	176.4	32859911
AllCCS	[M+Na]+	177.2	32859911
AllCCS	[M-H]-	177.3	32859911
AllCCS	[M+Na-2H]-	177.6	32859911
AllCCS	[M+HCOO]-	178.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.53 minutes	32390414
Predicted by Siyang on May 30, 2022	18.8988 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.93 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2641.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	554.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	230.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	241.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	805.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	784.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	120.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1534.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	498.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1653.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	460.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	347.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	515.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5a-Androstan-3b-ol	[H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C	2075.7	Standard polar	33892256
5a-Androstan-3b-ol	[H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C	2260.4	Standard non polar	33892256
5a-Androstan-3b-ol	[H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C	2346.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5a-Androstan-3b-ol,1TMS,isomer #1	C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O[Si](C)(C)C)CC[C@]3(C)[C@H]1CC2	2312.0	Semi standard non polar	33892256
5a-Androstan-3b-ol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1	2595.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Androstan-3b-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-0190000000-5b1754ded0ac467b5f5c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Androstan-3b-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00si-3249000000-3eef15d5d5028252c85d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Androstan-3b-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 10V, Positive-QTOF	splash10-0a6r-0090000000-31d0be0d5a0033e55a93	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 20V, Positive-QTOF	splash10-0a6r-1390000000-61479ffeec6870a87f77	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 40V, Positive-QTOF	splash10-0gc1-4590000000-f6887a3f9a491e6f06fd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 10V, Negative-QTOF	splash10-004i-0090000000-47d4322f04632b68d5b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 20V, Negative-QTOF	splash10-004i-0090000000-55606174ad85aba50949	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 40V, Negative-QTOF	splash10-0a6v-1190000000-fb38b756d45b8098957d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 10V, Positive-QTOF	splash10-004i-0090000000-ab934a3fbfa1231bc3f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 20V, Positive-QTOF	splash10-05r1-1940000000-b22fa03f673568c80c7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 40V, Positive-QTOF	splash10-052b-5900000000-ae9349931f7ad447c503	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 10V, Negative-QTOF	splash10-004i-0090000000-cd8c49651d54ec9e7264	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 20V, Negative-QTOF	splash10-004i-0090000000-cd8c49651d54ec9e7264	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androstan-3b-ol 40V, Negative-QTOF	splash10-00fr-0090000000-1f168a898ca8148f62ef	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023776

KNApSAcK ID

Not Available

Chemspider ID

83841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92877

PDB ID

Not Available

ChEBI ID

428105

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Kwan TK, Trafford DJ, Makin HL, Mallet AI, Gower DB: GC-MS studies of 16-androstenes and other C19 steroids in human semen. J Steroid Biochem Mol Biol. 1992 Nov;43(6):549-56. [PubMed:1419890 ]
Gower DB, Holland KT, Mallet AI, Rennie PJ, Watkins WJ: Comparison of 16-androstene steroid concentrations in sterile apocrine sweat and axillary secretions: interconversions of 16-androstenes by the axillary microflora--a mechanism for axillary odour production in man? J Steroid Biochem Mol Biol. 1994 Mar;48(4):409-18. [PubMed:8142319 ]
Kaminski RM, Marini H, Ortinski PI, Vicini S, Rogawski MA: The pheromone androstenol (5 alpha-androst-16-en-3 alpha-ol) is a neurosteroid positive modulator of GABAA receptors. J Pharmacol Exp Ther. 2006 May;317(2):694-703. Epub 2006 Jan 13. [PubMed:16415088 ]

Showing metabocard for 5a-Androstan-3b-ol (HMDB0005830)

MOL for HMDB0005830 (5a-Androstan-3b-ol)

3D MOL for HMDB0005830 (5a-Androstan-3b-ol)

3D SDF for HMDB0005830 (5a-Androstan-3b-ol)

3D-SDF for HMDB0005830 (5a-Androstan-3b-ol)

PDB for HMDB0005830 (5a-Androstan-3b-ol)

3D PDB for HMDB0005830 (5a-Androstan-3b-ol)

SMILES for HMDB0005830 (5a-Androstan-3b-ol)

INCHI for HMDB0005830 (5a-Androstan-3b-ol)

Structure for HMDB0005830 (5a-Androstan-3b-ol)

3D Structure for HMDB0005830 (5a-Androstan-3b-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra